(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one

C19H28O2 — CID 134954455

IUPAC(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
SMILESCC1(C)CCC[C@@]2(C)C3=C(CC[C@H]12)C[C@@H]1CC(=O)[C@H]3[C@H]1O
InChIInChI=1S/C19H28O2/c1-18(2)7-4-8-19(3)14(18)6-5-11-9-12-10-13(20)15(16(11)19)17(12)21/h12,14-15,17,21H,4-10H2,1-3H3/t12-,14-,15-,17+,19-/m1/s1
InChIKeyQFZFXGCBCMAHMM-JYJBJNPKSA-N
MW288.43 g/mol
LogP3.88
Rot. Bonds

About (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one

(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one (PubChem CID 134954455) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one.

Molecular Properties

Compound Name(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
PubChem CID134954455
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
SMILESCC1(C)CCC[C@@]2(C)C3=C(CC[C@H]12)C[C@@H]1CC(=O)[C@H]3[C@H]1O
InChIInChI=1S/C19H28O2/c1-18(2)7-4-8-19(3)14(18)6-5-11-9-12-10-13(20)15(16(11)19)17(12)21/h12,14-15,17,21H,4-10H2,1-3H3/t12-,14-,15-,17+,19-/m1/s1
InChIKeyQFZFXGCBCMAHMM-JYJBJNPKSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
CID 22967436
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
13-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 162819470
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10489226
2-(4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)propan-2-ol
CID 162873139
(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 10911884
4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 162999805
(1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 11358997
(4aR,8aR)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 40561664
2-(4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthren-2-yl)prop-2-en-1-ol
CID 162990965
(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracene-8,11-diol
CID 11347494

Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The IUPAC name of (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one (CID 134954455) is (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one.
What is the SMILES notation for (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The canonical SMILES for (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one is CC1(C)CCC[C@@]2(C)C3=C(CC[C@H]12)C[C@@H]1CC(=O)[C@H]3[C@H]1O.
What is the InChIKey of (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The InChIKey is QFZFXGCBCMAHMM-JYJBJNPKSA-N. The full InChI is InChI=1S/C19H28O2/c1-18(2)7-4-8-19(3)14(18)6-5-11-9-12-10-13(20)15(16(11)19)17(12)21/h12,14-15,17,21H,4-10H2,1-3H3/t12-,14-,15-,17+,19-/m1/s1.
What are the key properties of (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one has a molecular weight of 288.43 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one is sourced from PubChem (CID 134954455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).